3-Methoxytyramine

HCID 1669CAS 554-52-9

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Grundinformationen

Standard-SMILES: COc1cc(CCN)ccc1O
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Überblick

3-methoxytyramine is a monomethoxybenzene that is dopamine in which the hydroxy group at position 3 is replaced by a methoxy group. It is a metabolite of the neurotransmitter dopamine and considered a potential biomarker of pheochromocytomas and paragangliomas. It has a role as a biomarker, a human urinary metabolite and a human blood serum metabolite. It is a monomethoxybenzene, a member of phenols, a phenylethylamine and a primary amino compound. It is functionally related to a dopamine. It is a conjugate base of a 3-methoxytyraminium.

Namen und Bezeichner

Bevorzugter Name: 3-Methoxytyramine
IUPAC: 4-(2-aminoethyl)-2-methoxyphenol
Englischer Name: 4-(2-Amino-ethyl)-2-methoxy-phenol
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

4-(2-Aminoethyl)-2-methoxyphenol554-52-93-Methoxytyramine4-(2-Amino-ethyl)-2-methoxy-phenol3-O-methyldopamineMethoxytyramine3-Methoxy-4-hydroxyphenethylaminePhenol, 4-(2-aminoethyl)-2-methoxy-JCH2767EDPHOMOVANILLINAMINEHOMOVANILLYLAMINEDTXSID40862189

Weitere Namen anzeigen

3-MethyldopamineHomovanily amine3-MethoxydopamineDopamine impurity BDopamine EP Impurity B4-(2-Aminoeth-yl)guaiacol4-Hydroxy-3-methoxytyramine

4-hydroxy-3-methoxyphenylethylamine3-METHOXY-P-TYRAMINECHEBI:15822-(4-hydroxy-3-methoxyphenyl)ethylamine2-METHOXY-4-(2-AMINOETHYL)PHENOL4-HYDROXY-3-METHOXY-2-PHENETHYLAMINERefChem:503313DTXCID60200701

Datenbank-Bezeichner

CAS: 554-52-9
PubChem CID: 1669
DTXSID: DTXSID40862189
ChEMBL: CHEMBL1160785
ChEBI: CHEBI:1582
UNII: JCH2767EDP
EC Number: 611-267-3
Nikkaji: J31.076J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 55,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

LogP-0.08

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

146.7 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

146.9 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 89 °C · 89 °C
Siedepunkt: 304.5 · 304.5±27.0 °C(Predicted)
Dichte: 1.126 · 1.126±0.06 g/cm3(Predicted)
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Acetonitrile (Slightly, Heated), Methanol (Slightly, Heated), Water (Slightly)
Aggregatzustand: Solid
pka: 9.57 · 9.57±0.31(Predicted)
Farbe: Pale Brown to Light Brown
Stabilität: Hygroscopic
InChI: InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(CCN)C=C1OC
NIST chemische Informationen: 3 · 3-Methoxy-4-hydroxyphenylethyl amine(554-52-9)